6XTI
 
 | | NMR solution structure of class IV lasso peptide felipeptin A2 from Amycolatopsis sp. YIM10 | | Descriptor: | Felipeptin A2 | | Authors: | Madland, E, Aachmann, F.L, Guerrero-Garzon, J.F, Zotchev, S.B, Courtade, G. | | Deposit date: | 2020-01-16 | | Release date: | 2020-11-25 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Class IV Lasso Peptides Synergistically Induce Proliferation of Cancer Cells and Sensitize Them to Doxorubicin.
Iscience, 23, 2020
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6XTH
 | | NMR solution structure of class IV lasso peptide felipeptin A1 from Amycolatopsis sp. YIM10 | | Descriptor: | Felipeptin A1 | | Authors: | Madland, E, Guerrero-Garzon, J.F, Zotchev, S.B, Aachmann, F.L, Courtade, G. | | Deposit date: | 2020-01-16 | | Release date: | 2020-11-25 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Class IV Lasso Peptides Synergistically Induce Proliferation of Cancer Cells and Sensitize Them to Doxorubicin.
Iscience, 23, 2020
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7CM0
 | | Crystal structure of a glutaminyl cyclase in complex with NHV-1009 | | Descriptor: | 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea, Glutaminyl-peptide cyclotransferase, ZINC ION | | Authors: | Lee, J.W, Song, J.Y, Jang, T.H, Ha, J.H. | | Deposit date: | 2020-07-23 | | Release date: | 2021-12-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design.
Eur.J.Med.Chem., 226, 2021
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2CCJ
 | | Crystal structure of S. aureus thymidylate kinase complexed with thymidine monophosphate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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5UIG
 | | Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Sun, B, Bachhawat, P, Ling-Hon Chu, M, Ceska, T, Sands, Z, Lebon, F, Kobilka, T.S, Kobilka, B. | | Deposit date: | 2017-01-13 | | Release date: | 2017-02-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7D64
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6C2R
 | | Aurora A ligand complex | | Descriptor: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid, Aurora kinase A, SULFATE ION | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
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7RE9
 | | TCR mimic antibody (Fab fragment) | | Descriptor: | DI(HYDROXYETHYL)ETHER, Fab heavy chain, Fab light chain | | Authors: | Dasgupta, M, Baker, B.M. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
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7RE8
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7RE7
 | | TCR mimic antibody (Fab fragment) in complex with AFP/HLA-A*02 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, FORMIC ACID, ... | | Authors: | Dasgupta, M, Baker, B.M. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.547 Å) | | Cite: | Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
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5VFW
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5VP8
 | | I38T mutant of 2009 H1N1 PA Endonuclease | | Descriptor: | 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-05-04 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of the I38T PA Substitution as a Resistance Marker for Next-Generation Influenza Virus Endonuclease Inhibitors.
MBio, 9, 2018
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7RTC
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6C2T
 | | Aurora A ligand complex | | Descriptor: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid, Aurora kinase A, DIMETHYL SULFOXIDE, ... | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
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2CCG
 | | Crystal structure of His-tagged S. aureus thymidylate kinase complexed with thymidine monophosphate (TMP) | | Descriptor: | THYMIDINE-5'-PHOSPHATE, THYMIDYLATE KINASE | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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2CCK
 | | CRYSTAL STRUCTURE OF UNLIGANDED S. AUREUS THYMIDYLATE KINASE | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDYLATE KINASE | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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2COJ
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7UR4
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5VRJ
 | | 2009 H1N1 PA Endonuclease in complex with RO-7 and Magnesium | | Descriptor: | 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione, MAGNESIUM ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-05-10 | | Release date: | 2018-04-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | Identification of the I38T PA Substitution as a Resistance Marker for Next-Generation Influenza Virus Endonuclease Inhibitors.
MBio, 9, 2018
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5ZQE
 | | Crystal Structure of Penicillin-Binding Protein D2 from Listeria monocytogenes in the Cefuroxime bound form | | Descriptor: | 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Jeong, J.H, Kim, Y.G. | | Deposit date: | 2018-04-18 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Crystal Structures of Penicillin-Binding Protein D2 from Listeria monocytogenes and Structural Basis for Antibiotic Specificity
Antimicrob. Agents Chemother., 62, 2018
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7LYE
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7VCE
 | | Structural studies of human inositol monophosphatase-1 inhibition by ebselen | | Descriptor: | Inositol monophosphatase 1 | | Authors: | Abuhammad, A, Laurieri, N, Rice, A, Lowe, E.D, McDonough, M.A, Singh, N, Churchill, G.C. | | Deposit date: | 2021-09-02 | | Release date: | 2022-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and biochemical analysis of human inositol monophosphatase-1 inhibition by ebselen.
J.Biomol.Struct.Dyn., 2023
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5ZQA
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5ZQC
 | | Crystal Structure of Penicillin-Binding Protein D2 from Listeria monocytogenes in the Ampicillin bound form | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, GLYCEROL, Lmo2812 protein | | Authors: | Jeong, J.H, Kim, Y.G. | | Deposit date: | 2018-04-18 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Crystal Structures of Penicillin-Binding Protein D2 from Listeria monocytogenes and Structural Basis for Antibiotic Specificity
Antimicrob. Agents Chemother., 62, 2018
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5VPX
 | | I38T mutant of 2009 H1N1 PA Endonuclease in complex with RO-7 | | Descriptor: | 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-05-06 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Identification of the I38T PA Substitution as a Resistance Marker for Next-Generation Influenza Virus Endonuclease Inhibitors.
MBio, 9, 2018
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